methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate

C56H111N5O4 — CID 146540801

About methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate

methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate (PubChem CID 146540801) has the molecular formula C56H111N5O4 and a molecular weight of 918.53 g/mol. Its IUPAC name is methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate.

Molecular Properties

• Compound Name: methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
• PubChem CID: 146540801
• Molecular Formula: C56H111N5O4
• Molecular Weight: 918.53 g/mol
• Exact Mass: 917.86
• IUPAC Name: methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
• SMILES: CCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCC(=O)OC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1
• InChI: InChI=1S/C56H111N5O4/c1-6-10-14-18-22-26-30-36-42-57(41-35-29-23-19-15-11-7-2)46-47-59(45-39-33-27-28-34-40-56(64)65-5)53-55(63)61-50-48-60(49-51-61)54(62)52-58(43-37-31-24-20-16-12-8-3)44-38-32-25-21-17-13-9-4/h6-53H2,1-5H3
• InChIKey: ZYLNZGVKMHUPHO-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 76.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.53
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate?

The IUPAC name of methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate (CID 146540801) is methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate.

What is the SMILES notation for methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate?

The canonical SMILES for methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate is CCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCC(=O)OC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.

What is the InChIKey of methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate?

The InChIKey is ZYLNZGVKMHUPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H111N5O4/c1-6-10-14-18-22-26-30-36-42-57(41-35-29-23-19-15-11-7-2)46-47-59(45-39-33-27-28-34-40-56(64)65-5)53-55(63)61-50-48-60(49-51-61)54(62)52-58(43-37-31-24-20-16-12-8-3)44-38-32-25-21-17-13-9-4/h6-53H2,1-5H3.

What are the key properties of methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate?

methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate has a molecular weight of 918.53 g/mol, XLogP of 13.47, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate is sourced from PubChem (CID 146540801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).